[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C21H27N3O7S3 — CID 24979830

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H27N3O7S3/c1-15-6-7-17(33(27,28)23(2)3)13-18(15)22-19(25)14-31-21(26)16-8-10-24(11-9-16)34(29,30)20-5-4-12-32-20/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyPFNGKXVLIPXAPA-UHFFFAOYSA-N
MW529.66 g/mol
LogP1.89
Rot. Bonds8

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 24979830) has the molecular formula C21H27N3O7S3 and a molecular weight of 529.66 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID24979830
Molecular FormulaC21H27N3O7S3
Molecular Weight529.66 g/mol
Exact Mass529.10
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H27N3O7S3/c1-15-6-7-17(33(27,28)23(2)3)13-18(15)22-19(25)14-31-21(26)16-8-10-24(11-9-16)34(29,30)20-5-4-12-32-20/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyPFNGKXVLIPXAPA-UHFFFAOYSA-N
XLogP1.89
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2366902
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435701
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3658108
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4256886
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 4830718
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 6520257
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18228160
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24687499
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24981479
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 24979830) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is PFNGKXVLIPXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S3/c1-15-6-7-17(33(27,28)23(2)3)13-18(15)22-19(25)14-31-21(26)16-8-10-24(11-9-16)34(29,30)20-5-4-12-32-20/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,22,25).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24979830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).